2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)acetamide

• ChemBase编号: 604162
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCSCc1cc(ccc1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-4-7-14(10-13)12-25-9-5-8-19-16(22)11-15-17(23)21(3)18(24)20(15)2/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: IMKSFNLGPNRQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{3-[(3-methylbenzyl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.204299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4831703
• LogD (pH = 7.4): 1.4831703
• Log P: 1.4831703
• 摩尔折射率: 99.628 cm^3
• 极化性: 38.326195 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8